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Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles
Deinzer, Gernot
and Strauch, Dieter
(2004)
Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles.
Physical Review B 69, 045205.
Date of publication of this fulltext: 05 Aug 2009 13:35
Article
DOI to cite this document: 10.5283/epub.1971
Abstract
The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric ...
The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric field (once) and to atomic displacements (twice). In the framework of density functional theory, we have applied the 2n+1 theorem to derive an analytic expression for the second-order dipole moments. Numerical calculations of these coefficients and of the infrared absorption spectrum of Si and Ge are carried out. The shape and overall intensities of the spectra compare well with experimental data, even though some discrepancies remain.
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| Item type | Article | ||||
| Journal or Publication Title | Physical Review B | ||||
| Publisher: | AMER PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Place of Publication: | COLLEGE PK | ||||
| Volume: | 69 | ||||
| Page Range: | 045205 | ||||
| Date | 26 January 2004 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch | ||||
| Identification Number |
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| Keywords | FUNCTIONAL PERTURBATION-THEORY; DENSITY; SEMICONDUCTORS; SUSCEPTIBILITY; POLARIZATION; LINEWIDTH; PHONONS; WANNIER; SOLIDS; SI; | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-19712 | ||||
| Item ID | 1971 |
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